S596-0133 Screening compound: 4-hydroxy-N-[(3-methoxyphenyl)methyl]-1-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

S596-0133 Screening compound: 4-hydroxy-N-[(3-methoxyphenyl)methyl]-1-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
S596-0133 Screening compound: 4-hydroxy-N-[(3-methoxyphenyl)methyl]-1-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S596-0133
4-hydroxy-N-[(3-methoxyphenyl)methyl]-1-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S596-0133

Molecular Formula

C27H31N5O4 (C27 H31 N5 O4)

Compound Name

4-hydroxy-N-[(3-methoxyphenyl)methyl]-1-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

IUPAC name

(2S4R)-4-hydroxy-N-[(3-methoxyphenyl)methyl]-1-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

SMILES

COc1cccc(CNC([C@H](C[C@H](C2)O)N2C(CC2)CCN2C(c2cccc3nccnc23)=O)=O)c1

InChI

InChI=1S/C27H31N5O4/c1-36-21-5-2-4-18(14-21)16-30-26(34)24-15-20(33)17-32(24)19-8-12-31(13-9-19)27(35)22-6-3-7-23-25(22)29-11-10-28-23/h2-7,10-11,14,19-20,24,33H,8-9,12-13,15-17H2,1H3,(H,30,34)/t20-,24-/m0/s1

InChI Key

QUOUSLZMDNXDOR-RDPSFJRHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.738

Distribution Coefficient, logD

1.635

Water Solubility, LogSw

-2.26

Polar Surface Area

86.220

Acid Dissociation Constant (pKa)

13.12

Base Dissociation Constant (pKb)

6.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.74

S596-0133 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Natural-Product-Based Library (3730 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Mimetics
  • Mimetics
  • Mimetics
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S596-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S596-0133?
Check Price and Availability of S596-0133, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S596-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S596-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S596-0133
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S596-0133 available by request